<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000286994</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.67462"
                        y3="-2.25411"
                        z3="-0.21019"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.44992"
                        y3="-1.2381"
                        z3="0.2612"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.15699"
                        y3="0.06746"
                        z3="0.67983"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.58898"
                        y3="0.15153"
                        z3="0.22918"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.80204"
                        y3="-1.44919"
                        z3="0.87211"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.45561"
                        y3="-2.37929"
                        z3="0.56675"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.26601"
                        y3="-1.00353"
                        z3="-0.20031"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.2738"
                        y3="1.37062"
                        z3="0.2033"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.77543"
                        y3="-0.40128"
                        z3="0.38388"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.59929"
                        y3="1.43477"
                        z3="-0.25247"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.5876"
                        y3="-0.9627"
                        z3="-0.66866"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.24516"
                        y3="0.26526"
                        z3="-0.6922"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.87179"
                        y3="-0.10681"
                        z3="-0.98477"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.60932"
                        y3="0.25689"
                        z3="1.29891"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.32636"
                        y3="2.74119"
                        z3="-0.26056"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.79682"
                        y3="0.83883"
                        z3="-1.43197"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.53653"
                        y3="1.19985"
                        z3="0.84445"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.63221"
                        y3="1.49232"
                        z3="-0.51913"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.44355"
                        y3="0.86851"
                        z3="0.18174"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.09428"
                        y3="0.25088"
                        z3="1.7761"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.17379"
                        y3="-2.44974"
                        z3="0.54129"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.7730"
                        y3="-1.47351"
                        z3="1.98464"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.03579"
                        y3="-3.32733"
                        z3="0.17041"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.76061"
                        y3="-2.47053"
                        z3="1.62856"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.7707"
                        y3="2.27793"
                        z3="0.53295"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.07008"
                        y3="-1.87662"
                        z3="-1.00605"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.27099"
                        y3="0.31586"
                        z3="-1.05389"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.2098"
                        y3="-0.61273"
                        z3="-1.69103"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.54174"
                        y3="0.03834"
                        z3="2.36216"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.65264"
                        y3="3.59019"
                        z3="-0.4359"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.09861"
                        y3="2.78239"
                        z3="-1.03997"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.82661"
                        y3="2.91409"
                        z3="0.70339"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.86754"
                        y3="1.06715"
                        z3="-2.49436"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.18479"
                        y3="1.70755"
                        z3="1.55646"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.35406"
                        y3="2.22657"
                        z3="-0.87036"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
               </bondArray>
               <formula concise="C16H17NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.1772999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H17NO/c1-13-7-8-16-15(9-13)11-17(12-18-16)10-14-5-3-2-4-6-14/h2-9H,10-12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,16,17,13,14,12,11,8,5,3,6,10,9,4,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3/rA:35ONCC3CCC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s1s4;s4;s5;s8;s7;s10s11;s9;s9;s10;s13;s14;s16s17;s3;s3;s5;s5;s6;s6;s8;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31411.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000286994.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000286994</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">6 7 3 5 6 4 19 20 7 8 9 21 22 23 24 11 10 25 13 14 12 15 12 26 27 16 28 17 29 30 31 32 18 33 18 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.451 1.3834 1.4994 1.4987 1.4885 1.5036 1.1182 1.1133 1.4061 1.3985 1.5113 1.1175 1.1132 1.11 1.1085 1.4027 1.4031 1.0886 1.4033 1.4021 1.4065 1.4951 1.3931 1.0871 1.0889 1.3964 1.0922 1.3984 1.0876 1.0979 1.098 1.0997 1.3994 1.089 1.3979 1.0886 1.0879</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">6 3 3 5 2 2 2 4 4 19 3 3 7 2 2 2 9 9 21 1 1 1 2 2 23 1 1 4 4 4 10 5 5 13 8 8 12 7 7 12 10 10 11 9 9 16 9 9 17 10 10 10 30 30 31 13 13 18 14 14 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">7 5 6 6 4 19 20 19 20 20 7 8 8 9 21 22 21 22 22 2 23 24 23 24 24 4 11 11 10 25 25 13 14 14 12 15 15 12 26 26 11 27 27 16 28 28 17 29 29 30 31 32 31 32 32 18 33 33 18 34 34 17 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">115.6787 111.9642 111.3468 110.9285 110.5185 106.3807 113.3038 109.7497 109.8513 106.8786 120.2782 121.376 118.3373 110.5948 107.793 112.7638 108.1159 110.7822 106.558 109.5745 101.5511 106.7895 110.5739 115.2843 112.0729 122.6126 115.2585 122.1226 120.5602 119.6458 119.7925 120.3185 119.8501 119.8132 119.8237 120.0716 120.1029 118.4247 119.8208 121.7538 120.7231 119.8548 119.4219 119.996 119.4624 120.5366 119.9212 120.4463 119.6324 112.2186 112.2505 110.7233 106.8103 107.3102 107.2403 120.1858 119.8315 119.9827 120.2311 119.789 119.9798 119.8519 120.0455 120.1026</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">7 7 7 6 6 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 2 2 19 19 20 20 3 3 8 8 3 3 7 7 2 2 21 21 22 22 1 1 4 4 4 4 25 25 5 5 14 14 5 5 13 13 8 8 15 15 8 8 8 12 12 12 7 7 26 26 9 9 28 28 9 9 29 29 13 13 33 33 14 14 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">6 6 6 7 7 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">2 23 24 4 11 4 19 20 4 19 20 9 21 22 9 21 22 1 23 24 1 23 24 7 8 7 8 7 8 1 11 1 11 10 25 10 25 13 14 13 14 13 14 12 26 12 26 12 15 12 15 16 28 16 28 17 29 17 29 11 27 11 27 30 31 32 30 31 32 10 27 10 27 18 33 18 33 18 34 18 34 17 35 17 35 16 35 16 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">-47.2224 -164.1816 78.2829 15.7164 -165.1764 -171.1381 69.7789 -47.3586 -46.3077 -165.3908 77.4717 -63.7167 178.2845 60.9457 171.2215 53.2227 -64.1161 63.786 174.9152 -56.6796 -170.8052 -59.676 68.7292 14.6752 -164.2502 131.6956 -47.2298 -111.0719 70.0027 1.1166 -177.93 -179.9258 1.0276 178.3757 -1.1747 -0.5699 179.8797 -47.8044 133.7483 69.9967 -108.4506 -173.5879 7.9648 -179.7583 -0.0551 -0.6462 179.0569 -0.2378 179.2895 179.312 -1.1607 -178.4107 2.401 0.0372 -179.1511 178.2196 -1.6892 -0.2357 179.8555 0.6335 -179.4843 -178.8936 0.9886 31.6578 151.9658 -88.2219 -148.8163 -28.5083 91.304 -0.1975 179.9197 -179.8947 0.2226 0.1825 -179.8424 179.362 -0.6629 0.2157 -179.8305 -179.8748 0.079 -0.2032 179.8233 179.8217 -0.1517 0.0036 179.9771 -179.9501 0.0233</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">200</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10153 NPrTT= 51789 LenC2= 9036 LenP2D= 29500.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 214 RedAO= T EigKep= 5.61D-04 NBF= 214</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 18 out of a maximum of 200</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="99">0.00012 0.00213 0.00429 0.00593 0.00732 0.01370 0.01490 0.01503 0.01572 0.01849 0.01877 0.02065 0.02069 0.02076 0.02085 0.02096 0.02103 0.02108 0.02111 0.02114 0.02117 0.02124 0.02130 0.02174 0.04412 0.04945 0.06352 0.06404 0.06753 0.06999 0.07218 0.07586 0.09678 0.09987 0.10054 0.11619 0.12125 0.13251 0.15397 0.15928 0.15960 0.15991 0.16000 0.16001 0.16005 0.16010 0.16050 0.16141 0.16298 0.17054 0.19095 0.20687 0.22000 0.22031 0.22428 0.22721 0.23492 0.23705 0.23917 0.24350 0.24832 0.25115 0.29443 0.31197 0.31586 0.31737 0.31866 0.32010 0.32283 0.32594 0.32722 0.32905 0.33141 0.33405 0.33790 0.33957 0.34067 0.34571 0.34938 0.34961 0.35008 0.35040 0.35075 0.35127 0.35258 0.37165 0.39966 0.41500 0.41668 0.41701 0.43412 0.43880 0.44664 0.45375 0.45642 0.45971 0.46125 0.46451 0.49886</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.51693621D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00087802 0.00000121 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000117 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="190">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="190">2.79418 2.67007 2.79276 2.78339 2.74941 2.88071 2.08812 2.11982 2.68114 2.67530 2.88947 2.09610 2.11473 2.08030 2.11545 2.67181 2.67233 2.07573 2.67833 2.67586 2.68757 2.87181 2.65906 2.06822 2.07290 2.66876 2.07117 2.67239 2.07446 2.08604 2.09074 2.09169 2.67454 2.07126 2.67162 2.07116 2.07097 1.96333 2.01711 1.94855 2.03289 1.91858 1.89349 1.94599 1.91538 1.92546 1.86382 2.10512 2.11394 2.06377 1.97084 1.87119 1.96070 1.90079 1.89700 1.85910 1.93382 1.84452 1.85631 1.92784 1.97464 1.92107 2.13418 2.04202 2.10698 2.13424 2.06947 2.07935 2.10476 2.09938 2.07833 2.05764 2.11809 2.10744 2.08942 2.07187 2.12187 2.11395 2.08608 2.08315 2.10160 2.06791 2.11361 2.10509 2.08760 2.09049 1.94596 1.94558 1.94480 1.87874 1.87713 1.86782 2.09901 2.09080 2.09337 2.09513 2.09277 2.09527 2.08716 2.09844 2.09758 -0.86215 -2.95076 1.29052 0.26490 -2.88095 3.09704 1.00254 -1.04517 -0.80924 -2.90374 1.33174 -1.19669 2.99292 0.95637 2.74712 0.65354 -1.38301 1.17768 -3.06757 -0.90517 -2.73604 -0.69811 1.46429 0.21596 -2.89679 2.29712 -0.81563 -1.93709 1.23334 0.05257 -3.08462 -3.11706 0.02895 3.09837 -0.02573 -0.01504 -3.13914 -0.63621 2.54634 1.44028 -1.66035 -2.82414 0.35842 3.12505 -0.00964 -0.02073 3.12777 -0.00696 3.14001 3.11705 -0.01917 -3.09581 0.05834 0.00531 -3.12372 3.09133 -0.05149 -0.00992 3.13044 0.01576 -3.13041 -3.13118 0.00584 0.05149 2.15164 -2.04607 -3.08457 -0.98442 1.10105 -0.00221 -3.13924 3.13228 -0.00474 0.00252 -3.13968 3.13122 -0.01097 0.00668 -3.14115 -3.13368 0.00168 -0.00582 3.14073 3.13638 -0.00026 0.00125 3.13789 -3.13410 0.00254</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000015 0.000003 0.005663 0.000878</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.905046e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">6 7 3 5 6 4 19 20 7 8 9 21 22 23 24 11 10 25 13 14 12 15 12 26 27 16 28 17 29 30 31 32 18 33 18 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.4786 1.4129 1.4779 1.4729 1.4549 1.5244 1.105 1.1218 1.4188 1.4157 1.529 1.1092 1.1191 1.1008 1.1195 1.4139 1.4141 1.0984 1.4173 1.416 1.4222 1.5197 1.4071 1.0945 1.0969 1.4122 1.096 1.4142 1.0978 1.1039 1.1064 1.1069 1.4153 1.0961 1.4138 1.096 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">6 3 3 5 2 2 2 4 4 19 3 3 7 2 2 2 9 9 21 1 1 1 2 2 23 1 1 4 4 4 10 5 5 13 8 8 12 7 7 12 10 10 11 9 9 16 9 9 17 10 10 10 30 30 31 13 13 18 14 14 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">7 5 6 6 4 19 20 19 20 20 7 8 8 9 21 22 21 22 22 2 23 24 23 24 24 4 11 11 10 25 25 13 14 14 12 15 15 12 26 26 11 27 27 16 28 28 17 29 29 30 31 32 31 32 32 18 33 33 18 34 34 17 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">112.4903 115.5719 111.6435 116.4758 109.9264 108.4891 111.4971 109.7433 110.3207 106.7889 120.6145 121.12 118.2455 112.921 107.2112 112.3397 108.9071 108.69 106.5184 110.7997 105.6835 106.3587 110.457 113.1387 110.069 122.2797 116.9991 120.7208 122.2827 118.5719 119.1379 120.594 120.2856 119.0795 117.8941 121.3576 120.7476 119.7152 118.7093 121.5743 121.1204 119.5234 119.3557 120.413 118.4823 121.1007 120.6126 119.6109 119.7764 111.4955 111.4734 111.4288 107.6438 107.5517 107.0182 120.2647 119.794 119.9414 120.0423 119.9068 120.0499 119.5853 120.2316 120.1825</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">7 7 7 6 6 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 2 2 19 19 20 20 3 3 8 8 3 3 7 7 2 2 21 21 22 22 1 1 4 4 4 4 25 25 5 5 14 14 5 5 13 13 8 8 15 15 8 8 8 12 12 12 7 7 26 26 9 9 28 28 9 9 29 29 13 13 33 33 14 14 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">6 6 6 7 7 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">2 23 24 4 11 4 19 20 4 19 20 9 21 22 9 21 22 1 23 24 1 23 24 7 8 7 8 7 8 1 11 1 11 10 25 10 25 13 14 13 14 13 14 12 26 12 26 12 15 12 15 16 28 16 28 17 29 17 29 11 27 11 27 30 31 32 30 31 32 10 27 10 27 18 33 18 33 18 34 18 34 17 35 17 35 16 35 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">-49.3975 -169.0661 73.9413 15.1775 -165.0662 177.4474 57.4412 -59.8837 -46.366 -166.3722 76.3029 -68.5652 171.4818 54.7959 157.3983 37.4453 -79.2406 67.4763 -175.7588 -51.8622 -156.7637 -39.9988 83.8978 12.3733 -165.974 131.6151 -46.7323 -110.9873 70.6654 3.0119 -176.7355 -178.5941 1.6585 177.5237 -1.474 -0.8617 -179.8595 -36.4521 145.8947 82.5221 -95.1312 -161.8111 20.5357 179.0522 -0.5526 -1.1875 179.2078 -0.3986 179.9094 178.5937 -1.0983 -177.3767 3.3427 0.3045 -178.9761 177.1204 -2.9502 -0.5681 179.3612 0.9027 -179.3594 -179.4034 0.3346 2.9503 123.2799 -117.2314 -176.7329 -56.4033 63.0854 -0.1266 -179.8649 179.4666 -0.2718 0.1444 -179.8902 179.4059 -0.6287 0.3828 -179.9746 -179.5464 0.0962 -0.3336 179.9505 179.7011 -0.0148 0.0716 179.7877 -179.5704</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.674619"
                                 y3="-2.25411"
                                 z3="-0.210185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.449916"
                                 y3="-1.238102"
                                 z3="0.261202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.156989"
                                 y3="0.067456"
                                 z3="0.679834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.588979"
                                 y3="0.151533"
                                 z3="0.229177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.802043"
                                 y3="-1.449187"
                                 z3="0.872105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.455614"
                                 y3="-2.379293"
                                 z3="0.566754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.266014"
                                 y3="-1.003533"
                                 z3="-0.200306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.273796"
                                 y3="1.370624"
                                 z3="0.203295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.775434"
                                 y3="-0.401281"
                                 z3="0.383883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.599292"
                                 y3="1.434765"
                                 z3="-0.252469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.587599"
                                 y3="-0.962695"
                                 z3="-0.668663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.245158"
                                 y3="0.265257"
                                 z3="-0.692195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.871786"
                                 y3="-0.106813"
                                 z3="-0.984768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.609316"
                                 y3="0.25689"
                                 z3="1.29891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.326357"
                                 y3="2.741185"
                                 z3="-0.260559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.796817"
                                 y3="0.838831"
                                 z3="-1.431966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.536529"
                                 y3="1.199854"
                                 z3="0.844451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.632209"
                                 y3="1.492318"
                                 z3="-0.519126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.443547"
                                 y3="0.868508"
                                 z3="0.181743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.094276"
                                 y3="0.25088"
                                 z3="1.776095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.173792"
                                 y3="-2.449742"
                                 z3="0.541291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.773001"
                                 y3="-1.473505"
                                 z3="1.98464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.035793"
                                 y3="-3.327332"
                                 z3="0.170407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.760605"
                                 y3="-2.470534"
                                 z3="1.628556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.770696"
                                 y3="2.277928"
                                 z3="0.53295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.070085"
                                 y3="-1.876616"
                                 z3="-1.006047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.270988"
                                 y3="0.315864"
                                 z3="-1.05389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.209799"
                                 y3="-0.612729"
                                 z3="-1.691034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.541736"
                                 y3="0.038335"
                                 z3="2.362155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.652638"
                                 y3="3.59019"
                                 z3="-0.435904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.098607"
                                 y3="2.782387"
                                 z3="-1.039965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.826613"
                                 y3="2.914093"
                                 z3="0.703393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.867539"
                                 y3="1.067145"
                                 z3="-2.494363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.18479"
                                 y3="1.707553"
                                 z3="1.556455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.354063"
                                 y3="2.226574"
                                 z3="-0.870356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                        </bondArray>
                        <formula concise="C16H17NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.1772999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17NO/c1-13-7-8-16-15(9-13)11-17(12-18-16)10-14-5-3-2-4-6-14/h2-9H,10-12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,16,17,13,14,12,11,8,5,3,6,10,9,4,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3/rA:35ONCC3CCC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s1s4;s4;s5;s8;s7;s10s11;s9;s9;s10;s13;s14;s16s17;s3;s3;s5;s5;s6;s6;s8;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.401693 0.000000 2.912903 1.499356 0.000000 2.446935 2.467631 1.503581 0.000000 3.729133 1.498668 2.484951 3.804562 0.000000 1.450958 1.488510 2.467498 2.793484 2.460762 0.000000 1.383397 2.764831 2.523817 1.406062 4.230574 2.399718 0.000000 3.697117 3.771924 2.531049 1.398509 5.001110 4.183272 2.408231 0.000000 4.856837 2.474541 2.984360 4.402004 1.511277 3.792841 5.110791 5.354156 0.000000 4.161004 4.878951 3.819447 2.433110 6.225453 5.010077 2.779505 1.403130 6.664318 0.000000 2.353178 4.152352 3.827367 2.458069 5.626623 3.652716 1.402716 2.816162 6.473888 2.433345 0.000000 3.631420 5.021232 4.316794 2.813742 6.477267 4.789493 2.401831 2.431051 7.133788 1.406503 1.393127 0.000000 5.087304 2.949188 3.460455 4.630208 2.528694 4.317751 5.274133 5.483733 1.403282 6.692352 6.523504 7.132666 0.000000 6.041726 3.646045 3.821543 5.308267 2.521725 4.899915 6.193207 6.087018 1.402078 7.467141 7.560047 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="214">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="214">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="214">1.13229 0.85937 0.94419 0.89036 1.10362 1.11063 1.23745 0.25943 0.30274 0.40405 1.15950 0.83073 0.83877 0.77697 0.89039 0.89130 1.20154 0.10289 0.04271 0.39212 1.17428 0.81409 0.72714 0.69181 0.88970 0.83275 0.92991 0.08344 0.12013 0.20372 1.17426 0.81394 0.74994 0.35373 0.89019 0.91976 0.82427 -0.09003 -0.15107 0.17867 1.17431 0.81412 0.72811 0.69395 0.80402 0.92620 0.91361 0.05325 0.17677 0.23087 1.17445 0.81411 0.75315 0.62654 0.75779 0.89810 0.90452 0.07932 0.12067 0.17532 1.17437 0.81383 0.76963 0.33185 0.91244 0.80151 0.85114 -0.00688 0.06221 0.16432 1.17432 0.81395 0.74629 0.57378 0.91389 0.92508 0.80146 0.15604 0.21670 0.24598 1.17437 0.81393 0.75736 0.37603 0.84496 0.82953 0.92419 0.02518 0.03853 -0.25122 1.17435 0.81405 0.75582 0.35153 0.90124 0.90509 0.79721 -0.17392 -0.14339 0.14193 1.17432 0.81405 0.75036 0.52478 0.89465 0.94368 0.80564 0.09383 0.12288 0.23509 1.17436 0.81405 0.75173 0.53670 0.91983 0.91408 0.79474 0.20144 0.05043 0.23724 1.17435 0.81401 0.75192 0.54354 0.85890 0.84381 0.92734 0.16342 0.16755 0.12028 1.17436 0.81403 0.75234 0.53642 0.85195 0.84118 0.93726 0.16190 0.16978 0.22658 1.17416 0.81430 0.72447 0.72185 0.92394 0.89680 0.92825 0.22942 0.17942 0.23811 1.17439 0.81411 0.75532 0.51621 0.84313 0.83607 0.94227 0.08728 0.11945 0.14674 1.17439 0.81412 0.75598 0.50690 0.85176 0.83996 0.92926 0.16995 0.15827 0.02307 1.17439 0.81414 0.75537 0.52315 0.85523 0.84754 0.91835 0.17586 0.19146 -0.00848 0.50639 0.23842 0.51146 0.28034 0.50890 0.26922 0.51425 0.28124 0.51371 0.25270 0.51570 0.28648 0.52023 0.23722 0.51522 0.23019 0.51991 0.24332 0.51393 0.21446 0.52078 0.23872 0.51361 0.26256 0.51349 0.26224 0.51113 0.25676 0.51938 0.24888 0.51978 0.25103 0.51958 0.24810</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.2285 0.8398 1.7998</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3354</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.6759 -101.3391 -102.5393</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.4309 2.1822 -3.0555</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.1755 0.5123 -0.6878 -1.4309 2.1822 -3.0555</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-27.2119 -11.4624 -4.1009 7.7148 36.1766 -13.8702 20.5943 -2.7725 2.7800 -4.1993</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5939.5238 -1389.8966 -482.4977 174.1341 -31.6401 -10.4211 56.1698 -157.4776 59.6887 -1195.6211 -1057.9104 -321.5234 21.5159 -53.7392 30.4289</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.542996"
                                 y3="-2.268551"
                                 z3="-0.315985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.432692"
                                 y3="-1.187705"
                                 z3="0.555431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.252119"
                                 y3="0.05398"
                                 z3="0.971772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.635727"
                                 y3="0.122569"
                                 z3="0.335583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.808632"
                                 y3="-1.352855"
                                 z3="1.054401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.441074"
                                 y3="-2.345677"
                                 z3="0.666928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.197216"
                                 y3="-1.016333"
                                 z3="-0.297362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.378982"
                                 y3="1.327456"
                                 z3="0.328717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.790151"
                                 y3="-0.357293"
                                 z3="0.435177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.641865"
                                 y3="1.432287"
                                 z3="-0.298906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.450111"
                                 y3="-0.936992"
                                 z3="-0.94772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.160743"
                                 y3="0.277495"
                                 z3="-0.946879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.662108"
                                 y3="0.033133"
                                 z3="-0.921267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.870222"
                                 y3="0.149156"
                                 z3="1.198085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.422747"
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                                 z3="-0.291718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="3.60292"
                                 y3="0.910026"
                                 z3="-1.504681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.816726"
                                 y3="1.022985"
                                 z3="0.61463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.685905"
                                 y3="1.405603"
                                 z3="-0.740066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.354133"
                                 y3="0.91643"
                                 z3="0.640668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.332867"
                                 y3="0.124297"
                                 z3="2.088408">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.130092"
                                 y3="-2.38253"
                                 z3="0.795989">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.869706"
                                 y3="-1.270705"
                                 z3="2.168778">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.10945"
                                 y3="-3.267789"
                                 z3="0.425056">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="-0.922275"
                                 y3="-2.438372"
                                 z3="1.673418">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-1.948317"
                                 y3="2.213147"
                                 z3="0.815162">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-3.846329"
                                 y3="-1.832445"
                                 z3="-1.436601">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-5.133277"
                                 y3="0.331828"
                                 z3="-1.451342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="1.812951"
                                 y3="-0.351214"
                                 z3="-1.497867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.971811"
                                 y3="-0.139177"
                                 z3="2.252414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.855469"
                                 y3="3.544569"
                                 z3="0.201196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.660662"
                                 y3="3.071264"
                                 z3="-1.318877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.384838"
                                 y3="2.628164"
                                 z3="0.244868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.493114"
                                 y3="1.206755"
                                 z3="-2.554086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.648483"
                                 y3="1.407788"
                                 z3="1.21575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.41612"
                                 y3="2.085409"
                                 z3="-1.193576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                        </bondArray>
                        <formula concise="C16H17NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.1772999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17NO/c1-13-7-8-16-15(9-13)11-17(12-18-16)10-14-5-3-2-4-6-14/h2-9H,10-12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,16,17,13,14,12,11,8,5,3,6,10,9,4,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3/rA:35ONCC3CCC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s1s4;s4;s5;s8;s7;s10s11;s9;s9;s10;s13;s14;s16s17;s3;s3;s5;s5;s6;s6;s8;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.414734 0.000000 2.952767 1.477866 0.000000 2.480039 2.458354 1.524405 0.000000 3.734952 1.472907 2.496539 3.815388 0.000000 1.478614 1.454923 2.426312 2.762105 2.489379 0.000000 1.412941 2.770026 2.557278 1.418797 4.241147 2.404381 0.000000 3.747771 3.779278 2.561016 1.415708 5.024619 4.166747 2.432768 0.000000 4.795135 2.502330 3.116486 4.452929 1.529040 3.801079 5.083776 5.437798 0.000000 4.254615 4.918970 3.873594 2.478413 6.268683 5.044890 2.843018 1.414134 6.716570 0.000000 2.410234 4.171149 3.859226 2.462016 5.642323 3.694020 1.413862 2.811465 6.417891 2.463983 0.000000 3.705803 5.050088 4.359876 2.836268 6.503583 4.829218 2.439528 2.429863 7.115332 1.422198 1.407116 0.000000 4.831875 2.939621 3.475162 4.478733 2.559814 4.220289 5.010356 5.352599 1.417310 6.487299 6.188785 6.827273 0.000000 6.118876 3.743903 4.129645 5.573157 2.554767 5.009350 6.356770 6.418468 1.416005 7.766522 7.705288 8.313467 2.442264 0.000000 5.773998 6.299871 5.117006 3.871820 7.573693 6.526571 4.362681 2.558496 7.881796 1.519699 3.855801 2.557755 7.609006 8.813886 0.000000 6.164155 4.323757 4.661219 5.608037 3.858627 5.627555 6.229772 6.270466 2.455553 7.362986 7.312108 7.809334 1.412247 2.820518 8.319662 0.000000 7.221241 4.910235 5.172979 6.520948 3.858322 6.244605 7.361110 7.207820 2.458532 8.517620 8.638463 9.142703 2.825096 1.414167 9.440537 2.444906 0.000000 7.244202 5.147171 5.398273 6.539589 4.371259 6.506739 7.310206 7.145700 2.843040 8.339490 8.469098 8.920682 2.451992 2.449577 9.216209 1.415306 1.413758 0.000000 3.828627 2.107325 1.104984 2.163985 2.726976 3.357735 3.335394 2.781397 2.756589 4.137258 4.520002 4.828316 2.923457 3.641745 5.196032 3.893223 4.463942 4.572742 0.000000 3.601561 2.158112 1.121758 2.183997 2.799494 2.851856 3.235542 2.954774 3.566279 4.284807 4.479019 4.887644 4.246920 4.296423 5.404913 5.386843 5.431204 5.901701 1.787566 0.000000 3.839408 2.089652 3.412098 4.546305 1.109209 2.574667 4.667709 5.857823 2.160428 7.004793 6.022356 7.048966 3.011219 3.098252 8.385829 4.278228 4.341478 4.820954 3.749839 3.744422 0.000000 4.337773 2.162125 2.773040 4.194028 1.119068 2.958179 4.763025 5.309200 2.164928 6.616120 6.174493 6.962079 3.446196 2.638240 7.855104 4.610197 4.044913 4.853346 3.068491 2.608413 1.785639 0.000000 2.068380 2.109084 3.385821 3.814206 2.636336 1.100849 3.303279 5.226648 3.956924 6.056996 4.470749 5.717148 4.384602 5.139697 7.556455 5.777747 6.372216 6.643948 4.196909 3.803765 2.237023 3.182359 0.000000 2.090899 2.156386 2.674553 2.976110 3.003228 1.119450 2.744384 4.255781 4.432408 5.125255 3.938840 4.972883 5.068385 5.467107 6.548981 6.464478 6.785143 7.214758 3.735034 2.662121 3.176468 3.066592 1.819560 0.000000 4.639978 4.159622 2.750202 2.167539 5.185390 4.803814 3.424792 1.098430 5.404131 2.172325 3.909797 3.427297 5.387361 6.185635 2.760681 6.155975 6.871863 6.861761 2.648244 2.931574 6.144431 5.342920 5.867473 4.840040 0.000000 2.598329 4.763812 4.719874 3.442307 6.197877 4.035345 2.164135 3.905692 7.051418 3.463327 1.094454 2.188728 6.790118 8.391273 4.744857 7.938331 9.349308 9.152548 5.432793 5.347798 6.403489 6.781398 4.601540 4.311550 5.003968 0.000000 4.576147 6.108693 5.456591 3.933160 7.570139 5.802833 3.430693 3.427248 8.174017 2.182528 2.167161 1.096931 7.819093 9.387002 2.762174 8.755472 10.185701 9.903294 5.901688 5.967984 8.073089 8.044572 6.630557 5.930486 4.338245 2.518040 0.000000 4.041709 2.611678 3.244659 3.934385 2.741784 3.707405 4.238518 4.871000 2.166013 5.862884 5.324060 6.031905 1.096019 3.427957 7.061840 2.189694 3.920935 3.451743 2.882430 4.206187 3.080357 3.780604 3.886639 4.679182 5.106191 5.850235 6.979885 0.000000 6.445464 4.062576 4.418024 5.931882 2.754558 5.182274 6.732582 6.795895 2.178588 8.182102 8.121717 8.749144 3.437625 1.097755 9.230809 3.918249 2.178725 3.442559 4.098735 4.315851 3.247420 2.388764 5.295780 5.438162 6.530470 8.809047 9.840847 4.332464 0.000000 6.277530 6.395954 5.075641 4.081103 7.536230 6.824222 4.878544 2.666808 7.709964 2.181161 4.644213 3.476355 7.487918 8.497583 1.103884 8.091873 9.040812 8.855293 4.982068 5.260091 8.444598 7.735365 7.885361 6.823976 2.405591 5.620920 3.832151 7.084838 8.890658 0.000000 6.264125 6.898848 5.812600 4.536769 8.188837 7.147839 4.880625 3.310815 8.387271 2.182781 4.203487 2.862419 7.937965 9.362147 1.106373 8.543551 9.887102 9.511455 5.799249 6.246920 8.962749 8.582664 8.122737 7.299688 3.556305 4.972258 2.783060 7.324825 9.878291 1.784089 0.000000 6.249170 6.964263 5.787885 4.510219 8.261348 7.025527 4.872094 3.276285 8.705149 2.182605 4.227974 2.905910 8.535068 9.628615 1.106875 9.316261 10.333694 10.192380 6.001873 5.932149 9.049031 8.457601 8.061136 6.901087 3.508155 5.009129 2.865932 7.982605 9.961691 1.783445 1.779344 0.000000 6.515309 4.976817 5.271369 5.985871 4.733948 6.202624 6.512663 6.542678 3.446171 7.486296 7.442072 7.875795 2.175789 3.916569 8.373633 1.096064 3.438965 2.180128 4.488201 6.112495 5.095468 5.574827 6.351851 7.117190 6.478721 8.022028 8.740489 2.523056 5.014292 8.188933 8.454951 9.416612 0.000000 8.220648 5.863197 6.058831 7.448906 4.731981 7.174428 8.349903 8.076724 3.448894 9.413042 9.641733 10.108187 3.921092 2.178688 10.269678 3.439890 1.096010 2.179858 5.348112 6.179436 5.188621 4.728820 7.291578 7.627402 7.649866 10.377164 11.158738 5.016883 2.505794 9.793889 10.745696 11.142985 4.347148 0.000000 8.255691 6.213441 6.398779 7.477942 5.467087 7.576459 8.269637 7.978439 3.938952 9.125465 9.370454 9.749139 3.445370 3.443679 9.901511 2.183119 2.181198 1.095912 5.509509 6.904219 5.892269 5.928404 7.709569 8.298163 7.634545 10.059901 10.697255 4.360338 4.348524 9.488778 10.125668 10.909831 2.514155 2.513567 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8035768 0.2096195 0.1842588</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 211 211 211 211 211 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10153 NPrTT= 51789 LenC2= 9010 LenP2D= 29364.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 214 RedAO= T EigKep= 5.75D-04 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 211 211 211 211 211 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-748.575967618850</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.674263812907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098296194057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.825067592524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.150803779617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.829599135212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004531542688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.844799998215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015200863003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.845182189411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000382191196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.845196510187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014320776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.845204821788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008311601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.845204293886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000527901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.845204151261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000142626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.845204577154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000425894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.845204637413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.845204652277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.845204652574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.845204652625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.845204652642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-748.845204653</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.456169393571e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.194251789267e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.473600312928e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=269754171.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158576 IEndB=      158576 NGot=   939524096 MDV=   674739006</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   674739006 LenY=   674692769</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23005 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.83338109e-01 3.30418239e-01 7.08102021e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001555737 -0.014849626 -0.004493469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000955847 -0.008346118 0.016712440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012688640 0.000995173 -0.009390473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003430835 -0.003240577 0.000863551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004769351 -0.007741704 -0.010601262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005784615 0.001161393 -0.017307294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004861708 -0.000874665 -0.001273170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002804714 -0.001430166 -0.000645611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004594761 -0.006626395 0.008459970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001632445 0.007605947 -0.001024629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001080225 0.000107664 -0.000811020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004840489 -0.000687118 -0.002114289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005017268 -0.004328688 -0.006554854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000193935 -0.000512372 0.002974682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005529692 0.009604851 -0.000360933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000185248 0.001722801 -0.009866037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007137600 0.005288497 0.006800502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007154521 0.007085274 -0.002936484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004394601 -0.004659634 0.005107139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002435289 -0.002114368 0.004132891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004714973 0.002889177 0.001320548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000692351 0.002187866 0.002309063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005353830 0.004688090 0.008657328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003395902 0.001063975 0.007126589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002917012 0.005095833 0.001238513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000668671 -0.004480841 -0.000886640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004697436 0.001301242 -0.001664823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002135692 -0.001398295 -0.000373782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001408914 -0.001965143 0.005806563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003294239 0.003351239 0.000316660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003569347 -0.000862608 -0.002662213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003179858 0.002476016 0.004257365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000450387 0.001026439 -0.004663433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003139267 0.002677270 0.003168963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003631068 0.003789573 -0.001622349</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.017307294</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005190486</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-748.853703105991</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.853736417021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033311030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.853817407667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080990646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.853817476539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.853817807461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000330922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.853817920330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.853817929852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.853817930061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.853817930128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.853817930166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-748.853817930</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.449917849361e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.174819559188e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.464246355629e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=269754171.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158576 IEndB=      158576 NGot=   939524096 MDV=   674739006</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   674739006 LenY=   674692769</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23005 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="214">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214</array>
                     <array dataType="xsd:string" dictRef="x:label" size="214">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="214">-18.780140 -14.003694 -9.976684 -9.952761 -9.938084 -9.931353 -9.914821 -9.910170 -9.907077 -9.905861 -9.905526 -9.905468 -9.905040 -9.899635 -9.898061 -9.897029 -9.896131 -9.887166 -0.964233 -0.852973 -0.775620 -0.773641 -0.708134 -0.699043 -0.678909 -0.672554 -0.639285 -0.630761 -0.600187 -0.569109 -0.544956 -0.542702 -0.524503 -0.491855 -0.473872 -0.462966 -0.449922 -0.437155 -0.417622 -0.406065 -0.403935 -0.396148 -0.387994 -0.377623 -0.372595 -0.367300 -0.364092 -0.362269 -0.358478 -0.354240 -0.337535 -0.323624 -0.315168 -0.312562 -0.302679 -0.297315 -0.297084 -0.275165 -0.260112 -0.225523 -0.221458 -0.214819 -0.180572 -0.179714 -0.038699 -0.038200 -0.032247 -0.017188 0.054410 0.073297 0.089293 0.091210 0.097648 0.099152 0.105159 0.110440 0.115058 0.122172 0.131838 0.136331 0.143275 0.149855 0.154488 0.157154 0.159247 0.164434 0.166644 0.173750 0.175489 0.182871 0.184105 0.199970 0.203016 0.210643 0.216426 0.222048 0.227342 0.241755 0.251505 0.253464 0.264803 0.267576 0.271364 0.284338 0.285009 0.298514 0.300004 0.304521 0.318235 0.323671 0.327773 0.336919 0.342850 0.348417 0.356108 0.360689 0.369481 0.373050 0.374789 0.380726 0.385948 0.392160 0.393206 0.399212 0.404600 0.412125 0.416143 0.420968 0.425781 0.428920 0.431240 0.438995 0.445573 0.460376 0.468583 0.475867 0.489129 0.500288 0.508918 0.524890 0.537629 0.551168 0.573408 0.589099 0.614293 0.630680 0.635028 0.641651 0.648610 0.657366 0.667846 0.688808 0.716368 0.724945 0.743905 0.759099 0.791945 0.806386 0.842467 0.861481 0.886514 0.899656 0.905175 0.909692 0.932396 0.936311 0.957565 0.968482 0.980949 0.983604 0.995949 1.007582 1.039714 1.043420 1.053377 1.065385 1.074762 1.091901 1.107672 1.120773 1.137113 1.145155 1.158320 1.168091 1.186043 1.216281 1.260274 1.290727 1.304647 1.334001 1.353424 1.437239 1.446401 1.489377 1.539912 1.807819 22.305557 22.339990 22.509019 22.536716 22.547888 22.557875 22.591170 22.611870 22.632648 22.640706 22.658900 22.678960 22.693919 22.716370 22.777485 22.799913 31.525286 41.575799</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="214">29.116030 22.047989 15.959152 15.955377 15.957657 15.956964 15.955402 15.954246 15.955970 15.954945 15.956219 15.956386 15.956062 15.954560 15.954135 15.955095 15.954486 15.956214 2.419499 1.881961 1.508035 1.523609 1.533927 1.590142 1.613907 1.606927 1.576939 1.590576 1.657952 1.617958 1.444341 1.409035 1.491068 1.455875 1.436499 1.124201 1.185762 1.270729 1.279910 1.333856 1.220095 1.346753 1.235496 1.365820 1.226343 1.086312 1.251848 1.246314 1.391039 1.323262 1.208094 1.241959 1.068018 1.494024 1.481607 1.432401 1.454563 1.894772 1.605240 1.128784 1.188052 1.190130 1.696497 1.708868 1.385827 1.373041 1.377785 1.589232 1.963288 1.316317 1.414356 1.293979 1.205966 1.613032 1.316250 1.503447 1.327059 1.287790 1.183564 1.289168 1.334807 1.243301 1.069632 1.245976 1.406505 1.411632 1.274840 1.284428 1.495222 1.196559 1.071614 1.259142 1.456770 1.846210 1.185185 1.439116 1.300126 1.328980 1.510088 1.404311 1.518646 1.422889 1.297525 1.321283 1.323223 1.587385 1.339346 1.418408 1.625132 1.598372 1.775919 1.444283 1.653729 1.600666 1.678140 1.711786 1.900747 2.151033 2.003844 1.954535 2.028473 1.573896 1.661046 1.902401 1.604467 2.079376 1.896574 2.031712 1.785323 1.863133 1.770319 1.984589 2.227296 1.829966 2.047900 2.013729 1.975802 2.065881 1.672198 1.826427 2.013828 2.028280 2.128722 2.185808 2.420484 2.897729 3.158924 2.105011 2.416187 2.220874 1.922837 2.218940 2.826142 2.480280 2.573242 2.257087 2.414459 2.274112 2.870341 2.777028 2.747250 2.986928 2.912984 2.900163 2.771763 2.862999 2.857490 2.926546 3.022399 2.924482 2.847743 2.994829 2.811033 2.784971 2.796500 2.870517 2.566986 2.808967 2.835722 2.753436 2.676445 2.774058 2.732972 2.689379 2.607983 2.891252 2.688981 2.610522 2.824647 2.751127 2.835996 2.925233 2.945919 2.902217 3.797465 5.380856 57.407807 57.408450 57.393789 57.409038 57.413685 57.406034 57.408668 57.399879 57.402621 57.394533 57.388161 57.392539 57.393311 57.395894 57.381382 57.383530 80.074032 105.841493</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.449917849361D+02</scalar>
               </module>
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                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="214">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="214">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="214">1.13238 0.85929 0.94917 0.90516 1.12408 1.10346 1.19117 0.29370 0.31760 0.37019 1.15928 0.83101 0.82282 0.72061 0.90514 0.91189 1.23243 0.08451 0.04191 0.41563 1.17428 0.81412 0.72786 0.68523 0.87993 0.85031 0.92110 0.09465 0.13092 0.18923 1.17431 0.81398 0.74939 0.37848 0.87555 0.90495 0.82901 -0.04906 -0.13855 0.13236 1.17430 0.81415 0.72900 0.68237 0.79629 0.93120 0.91764 0.05211 0.18277 0.21177 1.17443 0.81415 0.75041 0.62992 0.81091 0.89348 0.85966 0.09484 0.11627 0.14951 1.17442 0.81387 0.76706 0.36206 0.88590 0.79249 0.86217 0.01049 0.06821 0.13872 1.17437 0.81397 0.74681 0.58228 0.89226 0.91054 0.81666 0.17909 0.22216 0.24706 1.17442 0.81399 0.75719 0.39139 0.86148 0.81220 0.90403 -0.03660 0.08365 -0.21413 1.17439 0.81407 0.75490 0.37779 0.88021 0.88920 0.81037 -0.10869 -0.13204 0.08184 1.17434 0.81408 0.74947 0.53847 0.87502 0.93063 0.82303 0.11029 0.11783 0.22335 1.17439 0.81408 0.75065 0.55306 0.89945 0.89932 0.81291 0.20336 0.02443 0.21611 1.17439 0.81403 0.75171 0.56089 0.89016 0.81886 0.90403 0.18132 0.17029 0.10580 1.17439 0.81406 0.75066 0.55735 0.86894 0.82242 0.92150 0.12836 0.18404 0.22430 1.17420 0.81432 0.72306 0.73164 0.91778 0.88511 0.92614 0.22493 0.18133 0.23845 1.17442 0.81414 0.75532 0.52587 0.86243 0.81559 0.92442 0.04189 0.15663 0.15788 1.17442 0.81415 0.75573 0.51899 0.87684 0.81730 0.90820 0.16780 0.16600 0.02001 1.17442 0.81417 0.75533 0.53372 0.87400 0.82584 0.90178 0.13572 0.20695 0.02221 0.51185 0.23299 0.50894 0.28507 0.51158 0.26690 0.51226 0.28813 0.51731 0.25696 0.51229 0.29226 0.51657 0.25132 0.51218 0.24090 0.51605 0.25344 0.51111 0.21512 0.51629 0.25311 0.51177 0.26567 0.50855 0.26400 0.50823 0.26364 0.51605 0.25672 0.51623 0.25872 0.51593 0.25602</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.246211 -0.125244 -0.467634 0.329584 -0.491599 -0.293575 0.124609 -0.585189 0.452388 0.457947 -0.356513 -0.347765 -0.371465 -0.446041 -0.816962 -0.228595 -0.219432 -0.244145 0.255165 0.205990 0.221523 0.199604 0.225725 0.195454 0.232107 0.246918 0.230513 0.273770 0.230597 0.222568 0.227449 0.228127 0.227235 0.225042 0.228055</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.79695928e-01 3.40715790e-01 7.19778879e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9651 0.8660 1.8295</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2424</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-100.2284 -102.6827 -102.0668</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.5774 3.9276 -4.2212</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.4309 -1.0234 -0.4075 -2.5774 3.9276 -4.2212</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-16.9609 -11.1688 -3.7855 2.5733 38.1304 -11.7566 13.5061 -2.6799 5.0134 -8.9710</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5930.7243 -1349.6799 -575.0311 180.4115 -4.7738 -2.4073 77.2270 -166.6708 77.0294 -1215.4978 -1079.6527 -323.3168 10.0343 -65.0337 39.7141</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-748.8538179</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.214E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.012E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.063818,-0.7608515,-0.3029666,-1.9162119,2.9200642,-3.1383862</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H17N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3796959 0.3407158 0.7197789</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.54299605"
                        y3="-2.26855143"
                        z3="-0.3159852">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000020064 0.000000766 -0.000004085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000004458 0.000011572 -0.000016009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000003340 0.000007933 0.000001068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000001548 0.000008721 -0.000003179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000009320 -0.000004691 0.000011593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000014099 -0.000011135 0.000004629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000024645 -0.000015329 -0.000010340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000008944 -0.000009032 0.000005600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000009594 -0.000001229 -0.000004840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000015945 -0.000001109 -0.000011060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000019609 -0.000002717 0.000008670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000004601 0.000010456 0.000001680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000560 0.000000247 0.000010139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000009267 0.000007425 0.000001169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002542 -0.000004518 0.000000247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000007629 0.000004157 0.000003558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000006021 -0.000001834 0.000010630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000004109 -0.000001925 -0.000006945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002129 0.000001419 -0.000001897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000367 0.000002495 0.000001649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002917 0.000003338 0.000003731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000843 0.000007080 0.000005666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000654 -0.000000242 0.000006094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000900 0.000002530 0.000005890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004173 0.000001526 -0.000002059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003096 -0.000002869 -0.000001391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001205 -0.000010802 -0.000004867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001816 -0.000002201 0.000000376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002254 0.000003356 0.000003618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000672 -0.000000380 -0.000003911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002536 -0.000004749 -0.000010147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000003032 -0.000000434 -0.000011307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000231 -0.000002755 0.000001318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000874 0.000003827 0.000001517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000000526 0.000001105 0.000003198</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.43269222"
                        y3="-1.18770456"
                        z3="0.55543108"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.25211907"
                        y3="0.05398037"
                        z3="0.9717717"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.6357267"
                        y3="0.12256863"
                        z3="0.33558284"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.80863195"
                        y3="-1.35285542"
                        z3="1.05440128"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.4410741"
                        y3="-2.34567731"
                        z3="0.66692843"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.19721647"
                        y3="-1.01633264"
                        z3="-0.29736154"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.37898178"
                        y3="1.32745633"
                        z3="0.32871739"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.7901511"
                        y3="-0.35729268"
                        z3="0.43517668"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.64186544"
                        y3="1.43228747"
                        z3="-0.2989056"/>
                  <atom elementType="C"
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                        x3="-3.45011105"
                        y3="-0.9369919"
                        z3="-0.94771964"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.16074257"
                        y3="0.27749518"
                        z3="-0.94687897"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.6621077"
                        y3="0.03313275"
                        z3="-0.921267"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.87022151"
                        y3="0.14915563"
                        z3="1.19808504"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.42274705"
                        y3="2.7359961"
                        z3="-0.29171846"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.60291982"
                        y3="0.91002577"
                        z3="-1.50468135"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.81672629"
                        y3="1.02298531"
                        z3="0.61463019"/>
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                        x3="4.68590488"
                        y3="1.40560262"
                        z3="-0.74006576"/>
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                        x3="-0.33286725"
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                        z3="2.08840772"/>
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                        x3="2.13009215"
                        y3="-2.38253041"
                        z3="0.79598902"/>
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                        x3="1.86970561"
                        y3="-1.27070455"
                        z3="2.16877768"/>
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                        x3="0.1094496"
                        y3="-3.26778885"
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                        x3="-0.9222752"
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                        x3="-1.94831698"
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                        x3="-3.84632933"
                        y3="-1.83244476"
                        z3="-1.436601"/>
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                        x3="-4.66066231"
                        y3="3.07126371"
                        z3="-1.31887676"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.38483817"
                        y3="2.62816356"
                        z3="0.24486779"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.49311376"
                        y3="1.20675482"
                        z3="-2.55408585"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.64848341"
                        y3="1.40778757"
                        z3="1.21575048"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.41612031"
                        y3="2.08540867"
                        z3="-1.19357617"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.1772999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H17NO/c1-13-7-8-16-15(9-13)11-17(12-18-16)10-14-5-3-2-4-6-14/h2-9H,10-12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,16,17,13,14,12,11,8,5,3,6,10,9,4,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3/rA:35ONCC3CCC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s1s4;s4;s5;s8;s7;s10s11;s9;s9;s10;s13;s14;s16s17;s3;s3;s5;s5;s6;s6;s8;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000286994</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H17NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.5430"
                        y3="-2.26855"
                        z3="-0.31599"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.43269"
                        y3="-1.18771"
                        z3="0.55543"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.25212"
                        y3="0.05398"
                        z3="0.97177"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.63573"
                        y3="0.12257"
                        z3="0.33558"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.80863"
                        y3="-1.35286"
                        z3="1.0544"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.44107"
                        y3="-2.34568"
                        z3="0.66693"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.19722"
                        y3="-1.01633"
                        z3="-0.29736"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.37898"
                        y3="1.32746"
                        z3="0.32872"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.79015"
                        y3="-0.35729"
                        z3="0.43518"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.64187"
                        y3="1.43229"
                        z3="-0.29891"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.45011"
                        y3="-0.93699"
                        z3="-0.94772"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.16074"
                        y3="0.2775"
                        z3="-0.94688"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.66211"
                        y3="0.03313"
                        z3="-0.92127"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.87022"
                        y3="0.14916"
                        z3="1.19809"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.42275"
                        y3="2.7360"
                        z3="-0.29172"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.60292"
                        y3="0.91003"
                        z3="-1.50468"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.81673"
                        y3="1.02299"
                        z3="0.61463"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.6859"
                        y3="1.4056"
                        z3="-0.74007"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.35413"
                        y3="0.91643"
                        z3="0.64067"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.33287"
                        y3="0.1243"
                        z3="2.08841"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.13009"
                        y3="-2.38253"
                        z3="0.79599"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.86971"
                        y3="-1.2707"
                        z3="2.16878"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.10945"
                        y3="-3.26779"
                        z3="0.42506"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.92228"
                        y3="-2.43837"
                        z3="1.67342"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.94832"
                        y3="2.21315"
                        z3="0.81516"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.84633"
                        y3="-1.83245"
                        z3="-1.4366"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.13328"
                        y3="0.33183"
                        z3="-1.45134"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.81295"
                        y3="-0.35121"
                        z3="-1.49787"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.97181"
                        y3="-0.13918"
                        z3="2.25241"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.85547"
                        y3="3.54457"
                        z3="0.2012"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.66066"
                        y3="3.07126"
                        z3="-1.31888"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.38484"
                        y3="2.62816"
                        z3="0.24487"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.49311"
                        y3="1.20676"
                        z3="-2.55409"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.64848"
                        y3="1.40779"
                        z3="1.21575"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.41612"
                        y3="2.08541"
                        z3="-1.19358"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
               </bondArray>
               <formula concise="C16H17NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.1772999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H17NO/c1-13-7-8-16-15(9-13)11-17(12-18-16)10-14-5-3-2-4-6-14/h2-9H,10-12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,16,17,13,14,12,11,8,5,3,6,10,9,4,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3/rA:35ONCC3CCC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s1s4;s4;s5;s8;s7;s10s11;s9;s9;s10;s13;s14;s16s17;s3;s3;s5;s5;s6;s6;s8;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32341.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000286994-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000286994</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000252 0.000056 0.124247 0.029262</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.631869e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1216.7276318256</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">500</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">64</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.542996"
                                 y3="-2.268551"
                                 z3="-0.315985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.432692"
                                 y3="-1.187705"
                                 z3="0.555431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.252119"
                                 y3="0.05398"
                                 z3="0.971772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.635727"
                                 y3="0.122569"
                                 z3="0.335583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.808632"
                                 y3="-1.352855"
                                 z3="1.054401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.441074"
                                 y3="-2.345677"
                                 z3="0.666928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.197216"
                                 y3="-1.016333"
                                 z3="-0.297362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.378982"
                                 y3="1.327456"
                                 z3="0.328717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.790151"
                                 y3="-0.357293"
                                 z3="0.435177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.641865"
                                 y3="1.432287"
                                 z3="-0.298906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.450111"
                                 y3="-0.936992"
                                 z3="-0.94772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.160743"
                                 y3="0.277495"
                                 z3="-0.946879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.662108"
                                 y3="0.033133"
                                 z3="-0.921267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.870222"
                                 y3="0.149156"
                                 z3="1.198085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.422747"
                                 y3="2.735996"
                                 z3="-0.291718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.60292"
                                 y3="0.910026"
                                 z3="-1.504681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.816726"
                                 y3="1.022985"
                                 z3="0.61463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.685905"
                                 y3="1.405603"
                                 z3="-0.740066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.354133"
                                 y3="0.91643"
                                 z3="0.640668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.332867"
                                 y3="0.124297"
                                 z3="2.088408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.130092"
                                 y3="-2.38253"
                                 z3="0.795989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.869706"
                                 y3="-1.270705"
                                 z3="2.168778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.10945"
                                 y3="-3.267789"
                                 z3="0.425056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.922275"
                                 y3="-2.438372"
                                 z3="1.673418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.948317"
                                 y3="2.213147"
                                 z3="0.815162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.846329"
                                 y3="-1.832445"
                                 z3="-1.436601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.133277"
                                 y3="0.331828"
                                 z3="-1.451342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.812951"
                                 y3="-0.351214"
                                 z3="-1.497867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.971811"
                                 y3="-0.139177"
                                 z3="2.252414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.855469"
                                 y3="3.544569"
                                 z3="0.201196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.660662"
                                 y3="3.071264"
                                 z3="-1.318877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.384838"
                                 y3="2.628164"
                                 z3="0.244868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.493114"
                                 y3="1.206755"
                                 z3="-2.554086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.648483"
                                 y3="1.407788"
                                 z3="1.21575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.41612"
                                 y3="2.085409"
                                 z3="-1.193576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                        </bondArray>
                        <formula concise="C16H17NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.1772999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17NO/c1-13-7-8-16-15(9-13)11-17(12-18-16)10-14-5-3-2-4-6-14/h2-9H,10-12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,16,17,13,14,12,11,8,5,3,6,10,9,4,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3/rA:35ONCC3CCC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s1s4;s4;s5;s8;s7;s10s11;s9;s9;s10;s13;s14;s16s17;s3;s3;s5;s5;s6;s6;s8;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.414733 0.000000 2.952767 1.477866 0.000000 2.480039 2.458355 1.524405 0.000000 3.734952 1.472907 2.496539 3.815388 0.000000 1.478614 1.454922 2.426312 2.762105 2.489379 0.000000 1.412940 2.770025 2.557279 1.418798 4.241147 2.404380 0.000000 3.747770 3.779278 2.561017 1.415708 5.024619 4.166747 2.432768 0.000000 4.795134 2.502331 3.116486 4.452930 1.529039 3.801078 5.083776 5.437798 0.000000 4.254615 4.918970 3.873594 2.478412 6.268682 5.044890 2.843018 1.414134 6.716569 0.000000 2.410234 4.171148 3.859226 2.462017 5.642323 3.694020 1.413862 2.811465 6.417891 2.463983 0.000000 3.705803 5.050088 4.359876 2.836268 6.503584 4.829218 2.439529 2.429863 7.115333 1.422198 1.407117 0.000000 4.831875 2.939622 3.475162 4.478734 2.559814 4.220289 5.010356 5.352599 1.417310 6.487298 6.188785 6.827274 0.000000 6.118876 3.743904 4.129645 5.573158 2.554767 5.009351 6.356770 6.418469 1.416006 7.766522 7.705289 8.313467 2.442264 0.000000 5.773997 6.299871 5.117006 3.871820 7.573693 6.526571 4.362682 2.558496 7.881796 1.519699 3.855801 2.557755 7.609006 8.813886 0.000000 6.164155 4.323758 4.661219 5.608037 3.858627 5.627555 6.229772 6.270466 2.455553 7.362986 7.312108 7.809334 1.412247 2.820517 8.319662 0.000000 7.221241 4.910235 5.172979 6.520948 3.858321 6.244604 7.361109 7.207820 2.458531 8.517619 8.638463 9.142703 2.825096 1.414166 9.440537 2.444906 0.000000 7.244202 5.147172 5.398273 6.539589 4.371259 6.506739 7.310206 7.145700 2.843041 8.339490 8.469098 8.920683 2.451991 2.449577 9.216209 1.415305 1.413758 0.000000 3.828627 2.107326 1.104985 2.163986 2.726976 3.357735 3.335394 2.781398 2.756589 4.137258 4.520002 4.828317 2.923457 3.641745 5.196032 3.893222 4.463941 4.572742 0.000000 3.601561 2.158112 1.121758 2.183997 2.799494 2.851857 3.235542 2.954774 3.566279 4.284807 4.479020 4.887645 4.246920 4.296423 5.404913 5.386843 5.431203 5.901702 1.787567 0.000000 3.839408 2.089651 3.412098 4.546305 1.109209 2.574667 4.667709 5.857823 2.160428 7.004792 6.022356 7.048966 3.011219 3.098252 8.385828 4.278227 4.341477 4.820954 3.749839 3.744422 0.000000 4.337773 2.162126 2.773041 4.194029 1.119069 2.958179 4.763025 5.309201 2.164928 6.616120 6.174494 6.962080 3.446197 2.638241 7.855104 4.610197 4.044912 4.853347 3.068492 2.608413 1.785639 0.000000 2.068380 2.109083 3.385820 3.814207 2.636336 1.100849 3.303279 5.226648 3.956924 6.056996 4.470750 5.717149 4.384602 5.139698 7.556455 5.777747 6.372215 6.643948 4.196909 3.803765 2.237022 3.182360 0.000000 2.090899 2.156386 2.674553 2.976111 3.003229 1.119450 2.744384 4.255782 4.432408 5.125254 3.938840 4.972883 5.068385 5.467108 6.548981 6.464478 6.785142 7.214758 3.735035 2.662122 3.176467 3.066592 1.819559 0.000000 4.639978 4.159622 2.750203 2.167539 5.185390 4.803814 3.424792 1.098431 5.404131 2.172325 3.909797 3.427297 5.387362 6.185635 2.760681 6.155975 6.871863 6.861761 2.648245 2.931574 6.144431 5.342921 5.867474 4.840041 0.000000 2.598329 4.763812 4.719873 3.442307 6.197877 4.035344 2.164134 3.905692 7.051418 3.463327 1.094454 2.188728 6.790118 8.391274 4.744857 7.938331 9.349308 9.152548 5.432793 5.347798 6.403488 6.781399 4.601540 4.311549 5.003969 0.000000 4.576147 6.108693 5.456591 3.933160 7.570139 5.802833 3.430694 3.427248 8.174017 2.182528 2.167161 1.096931 7.819094 9.387003 2.762174 8.755472 10.185701 9.903294 5.901689 5.967984 8.073089 8.044573 6.630558 5.930487 4.338245 2.518041 0.000000 4.041708 2.611679 3.244659 3.934385 2.741783 3.707405 4.238518 4.871000 2.166014 5.862883 5.324060 6.031905 1.096019 3.427957 7.061840 2.189694 3.920935 3.451743 2.882430 4.206188 3.080357 3.780604 3.886638 4.679181 5.106191 5.850235 6.979885 0.000000 6.445464 4.062576 4.418024 5.931883 2.754559 5.182274 6.732582 6.795895 2.178588 8.182102 8.121717 8.749144 3.437625 1.097755 9.230809 3.918248 2.178724 3.442559 4.098735 4.315851 3.247420 2.388765 5.295780 5.438163 6.530470 8.809047 9.840848 4.332464 0.000000 6.277529 6.395954 5.075641 4.081103 7.536230 6.824221 4.878544 2.666808 7.709964 2.181161 4.644213 3.476355 7.487918 8.497583 1.103884 8.091872 9.040812 8.855293 4.982068 5.260091 8.444597 7.735365 7.885361 6.823976 2.405591 5.620920 3.832151 7.084838 8.890658 0.000000 6.264125 6.898848 5.812601 4.536769 8.188836 7.147838 4.880626 3.310815 8.387271 2.182781 4.203488 2.862420 7.937965 9.362147 1.106374 8.543551 9.887102 9.511454 5.799250 6.246920 8.962749 8.582665 8.122737 7.299689 3.556305 4.972259 2.783060 7.324825 9.878291 1.784089 0.000000 6.249170 6.964263 5.787885 4.510218 8.261348 7.025527 4.872095 3.276285 8.705149 2.182606 4.227975 2.905910 8.535069 9.628616 1.106875 9.316261 10.333694 10.192380 6.001873 5.932150 9.049031 8.457601 8.061137 6.901088 3.508155 5.009130 2.865933 7.982605 9.961692 1.783445 1.779345 0.000000 6.515309 4.976818 5.271369 5.985871 4.733948 6.202624 6.512663 6.542678 3.446171 7.486296 7.442072 7.875796 2.175789 3.916569 8.373634 1.096064 3.438965 2.180128 4.488200 6.112495 5.095468 5.574828 6.351851 7.117191 6.478721 8.022028 8.740490 2.523056 5.014292 8.188933 8.454951 9.416612 0.000000 8.220648 5.863197 6.058830 7.448906 4.731980 7.174427 8.349902 8.076724 3.448894 9.413041 9.641733 10.108187 3.921091 2.178687 10.269677 3.439890 1.096010 2.179857 5.348111 6.179436 5.188621 4.728820 7.291578 7.627402 7.649866 10.377164 11.158737 5.016883 2.505794 9.793889 10.745695 11.142984 4.347148 0.000000 8.255691 6.213442 6.398779 7.477942 5.467086 7.576458 8.269637 7.978439 3.938952 9.125464 9.370454 9.749139 3.445370 3.443678 9.901511 2.183118 2.181198 1.095911 5.509508 6.904218 5.892268 5.928404 7.709568 8.298162 7.634545 10.059901 10.697255 4.360338 4.348524 9.488778 10.125668 10.909830 2.514154 2.513566 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H17NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.503677"
                                 y3="2.209107"
                                 z3="0.698219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.496798"
                                 y3="1.256287"
                                 z3="-0.261557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.189111"
                                 y3="0.147005"
                                 z3="-0.956618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.610376"
                                 y3="0.000681"
                                 z3="-0.425198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.904173"
                                 y3="1.470064"
                                 z3="-0.639781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.342007"
                                 y3="2.442681"
                                 z3="-0.186239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.183725"
                                 y3="1.009115"
                                 z3="0.391698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.379761"
                                 y3="-1.154971"
                                 z3="-0.702221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.822999"
                                 y3="0.337714"
                                 z3="-0.179888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.680855"
                                 y3="-1.339245"
                                 z3="-0.179754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.475671"
                                 y3="0.844924"
                                 z3="0.942082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.212247"
                                 y3="-0.319719"
                                 z3="0.657405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.60308"
                                 y3="-0.310801"
                                 z3="1.061012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.93613"
                                 y3="-0.043337"
                                 z3="-0.967804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.489162"
                                 y3="-2.587571"
                                 z3="-0.492496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.486175"
                                 y3="-1.318391"
                                 z3="1.507493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.824972"
                                 y3="-1.048132"
                                 z3="-0.52035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.602565"
                                 y3="-1.688555"
                                 z3="0.720257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.375964"
                                 y3="-0.784561"
                                 z3="-0.772592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.202703"
                                 y3="0.303686"
                                 z3="-2.067296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.232405"
                                 y3="2.415772"
                                 z3="-0.162032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.031691"
                                 y3="1.609811"
                                 z3="-1.742742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.213376"
                                 y3="3.278447"
                                 z3="0.266436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.758264"
                                 y3="2.750847"
                                 z3="-1.178677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.940215"
                                 y3="-1.940147"
                                 z3="-1.332179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.880772"
                                 y3="1.637985"
                                 z3="1.578303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.214907"
                                 y3="-0.439993"
                                 z3="1.085733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.729043"
                                 y3="-0.020128"
                                 z3="1.655003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.108784"
                                 y3="0.445843"
                                 z3="-1.935254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.911151"
                                 y3="-3.300651"
                                 z3="-1.105668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.797244"
                                 y3="-3.11259"
                                 z3="0.431358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.413792"
                                 y3="-2.341724"
                                 z3="-1.049082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.305434"
                                 y3="-1.814528"
                                 z3="2.467981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.683142"
                                 y3="-1.333759"
                                 z3="-1.139381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.287959"
                                 y3="-2.469957"
                                 z3="1.067631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                        </bondArray>
                        <formula concise="C16H17NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.1772999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17NO/c1-13-7-8-16-15(9-13)11-17(12-18-16)10-14-5-3-2-4-6-14/h2-9H,10-12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,16,17,13,14,12,11,8,5,3,6,10,9,4,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3/rA:35ONCC3CCC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s1s4;s4;s5;s8;s7;s10s11;s9;s9;s10;s13;s14;s16s17;s3;s3;s5;s5;s6;s6;s8;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8035769 0.2096195 0.1842588</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10153 NPrTT= 51789 LenC2= 9010 LenP2D= 29364.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 214 RedAO= T EigKep= 5.75D-04 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 210 210 210 210 211 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-748.602163267241</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.692834083818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090670816577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.833817447954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.140983364136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.838851381429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005033933475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.853383474641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014532093212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.853829599203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000446124563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.853844076576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014477373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.853853618026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009541450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.853895756520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042138494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.853895775421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.853896052771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000277350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.853896178675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.853896195117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.853896195511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.853896195587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.853896195590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-748.853896196</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.449913892547e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.174819101664e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.464246184388e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=269754527.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158932 IEndB=      158932 NGot=   939524096 MDV=   674738650</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   674738650 LenY=   674692413</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23005 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523528 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=269605951.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 9.60D-15 1.00D-09 XBig12= 3.28D+02 9.26D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 8.50D+01 1.89D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 4.30D-01 5.48D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 1.24D-04 8.17D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 2.99D-08 1.26D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 1.85D-12 9.81D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 8.54D-16 2.37D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 497 with 108 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 176.38 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">220.927 -0.649 170.404 -22.838 -0.683 137.804</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">349.759 -11.300 323.798 -65.208 8.279 273.812</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2491.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-15T22:18:22.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-18.78013 -14.00369 -9.97669 -9.95277 -9.93809 -9.93135 -9.91482 -9.91018 -9.90708 -9.90587 -9.90553 -9.90547 -9.90505 -9.89964 -9.89807 -9.89704 -9.89614 -9.88717 -0.96423 -0.85297 -0.77563 -0.77366 -0.70813 -0.69904 -0.67891 -0.67255 -0.63929 -0.63076 -0.60018 -0.56911 -0.54496 -0.54270 -0.52451 -0.49186 -0.47388 -0.46298 -0.44993 -0.43716 -0.41763 -0.40607 -0.40394 -0.39615 -0.38799 -0.37762 -0.37259 -0.36730 -0.36409 -0.36227 -0.35848 -0.35424 -0.33753 -0.32363 -0.31517 -0.31256 -0.30268 -0.29731 -0.29708 -0.27517 -0.26011 -0.22552 -0.22146 -0.21482 -0.18057 -0.17972</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="150">-0.03870 -0.03820 -0.03225 -0.01719 0.05441 0.07330 0.08928 0.09121 0.09764 0.09914 0.10516 0.11043 0.11504 0.12216 0.13184 0.13633 0.14327 0.14986 0.15448 0.15716 0.15924 0.16444 0.16665 0.17376 0.17549 0.18287 0.18412 0.19997 0.20302 0.21065 0.21646 0.22202 0.22731 0.24177 0.25151 0.25347 0.26480 0.26760 0.27136 0.28435 0.28500 0.29851 0.29995 0.30450 0.31819 0.32365 0.32777 0.33692 0.34284 0.34843 0.35611 0.36068 0.36948 0.37304 0.37477 0.38073 0.38595 0.39211 0.39318 0.39916 0.40456 0.41211 0.41613 0.42094 0.42572 0.42888 0.43112 0.43898 0.44558 0.46038 0.46859 0.47586 0.48912 0.50029 0.50888 0.52488 0.53762 0.55116 0.57342 0.58908 0.61429 0.63067 0.63502 0.64164 0.64861 0.65735 0.66785 0.68882 0.71637 0.72495 0.74392 0.75909 0.79196 0.80637 0.84245 0.86147 0.88652 0.89965 0.90517 0.90969 0.93241 0.93631 0.95758 0.96848 0.98095 0.98360 0.99595 1.00758 1.03968 1.04343 1.05338 1.06540 1.07477 1.09189 1.10768 1.12077 1.13712 1.14510 1.15832 1.16807 1.18604 1.21627 1.26028 1.29074 1.30464 1.33399 1.35341 1.43723 1.44641 1.48937 1.53989 1.80780 22.30555 22.33998 22.50902 22.53671 22.54788 22.55787 22.59116 22.61187 22.63265 22.64071 22.65890 22.67895 22.69391 22.71636 22.77748 22.79990 31.52529 41.57581</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.246174 -0.125162 -0.467607 0.329521 -0.491647 -0.293578 0.124673 -0.585253 0.452448 0.457896 -0.356615 -0.347745 -0.371464 -0.446099 -0.816840 -0.228597 -0.219428 -0.244184 0.255162 0.205927 0.221529 0.199662 0.225685 0.195500 0.232103 0.246937 0.230496 0.273776 0.230628 0.222553 0.227429 0.228104 0.227242 0.225044 0.228076</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.246174 -0.125162 -0.006518 0.329521 -0.070455 0.127607 0.124673 -0.353150 0.452448 0.457896 -0.109678 -0.117249 -0.097688 -0.215471 -0.138754 -0.001355 0.005616 -0.016108</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.15412280e-01 -2.02911597e-01 -7.51357688e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.20927133e+02 -6.48806814e-01 1.70404113e+02 -2.28378183e+01 -6.82580622e-01 1.37803870e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">0.0004 0.0006 0.0008 3.0098 7.7456 10.6711 16.9392 30.9771 33.0581</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="99">15.5866 30.0480 32.9325 39.2573 98.4768 124.5958 170.3017 195.7711 200.6358 234.4420 286.6994 307.2885 323.1762 354.8332 405.9483 414.6025 423.6205 443.3978 459.8656 490.6872 542.2753 566.3675 593.6180 617.0903 666.0400 706.2848 716.4145 722.9743 743.2712 751.8451 802.4726 820.7094 860.9888 865.9306 879.8984 912.5770 921.3955 951.6503 954.6759 977.2223 984.6895 989.7731 993.1260 1001.0640 1006.7138 1025.2627 1046.2778 1053.7446 1080.1794 1109.6484 1136.5057 1151.7320 1170.6422 1180.1387 1184.3035 1195.3847 1205.3030 1210.5135 1249.2235 1256.8031 1281.1152 1294.2011 1307.9681 1341.2142 1357.1635 1379.9179 1382.8736 1396.0281 1399.0541 1421.6092 1442.7750 1458.9418 1464.7710 1470.2716 1477.1543 1482.5310 1484.3075 1493.9591 1593.1566 1596.3938 1615.0448 1630.6808 2829.1099 2853.4361 2866.3047 2972.5217 2988.2864 3028.4670 3049.1839 3079.1766 3090.1713 3106.5710 3111.1956 3124.3415 3124.4727 3136.4540 3147.6453 3162.3006 3162.6411</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">1.0442 4.2386 4.3844 3.9990 3.4155 3.8135 4.2379 3.0332 3.1273 3.6930 3.6528 2.6354 2.5527 3.1537 2.8823 3.2661 4.5338 3.1548 3.5302 4.6658 3.5161 5.0204 5.1907 6.3459 5.1874 2.1921 3.7181 4.4029 2.2954 2.3423 4.1102 1.3973 1.3038 3.6121 1.3451 1.6639 2.1697 1.3459 6.8774 1.8405 1.3898 5.1587 1.7679 1.4553 1.4603 2.1800 1.5249 1.9414 1.5726 2.4957 2.1641 1.4999 1.0615 1.1393 1.4987 1.1806 1.9386 2.6173 1.4252 3.1775 1.5973 1.5540 1.4281 1.3556 1.7087 3.4550 3.5242 2.0027 1.2497 3.2087 2.0642 1.1230 1.1397 1.0460 1.1724 1.4538 1.5123 2.5193 6.9613 6.1574 6.1103 6.7709 1.0714 1.0698 1.0709 1.0372 1.0869 1.0862 1.0976 1.0985 1.0922 1.0912 1.0874 1.0861 1.0892 1.0911 1.0956 1.1013 1.0954</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0001 0.0023 0.0028 0.0036 0.0195 0.0349 0.0724 0.0685 0.0742 0.1196 0.1769 0.1466 0.1571 0.2340 0.2799 0.3308 0.4794 0.3654 0.4399 0.6619 0.6092 0.9488 1.0777 1.4238 1.3558 0.6443 1.1244 1.3559 0.7471 0.7801 1.5595 0.5545 0.5695 1.5958 0.6136 0.8164 1.0853 0.7181 3.6931 1.0355 0.7940 2.9776 1.0273 0.8592 0.8720 1.3502 0.9835 1.2701 1.0811 1.8106 1.6469 1.1723 0.8571 0.9349 1.2385 0.9940 1.6593 2.2597 1.3104 2.9572 1.5446 1.5335 1.4395 1.4367 1.8543 3.8762 3.9707 2.2996 1.4412 3.8206 2.5317 1.4083 1.4408 1.3323 1.5072 1.8827 1.9630 3.3128 10.4102 9.2454 9.3904 10.6080 5.0526 5.1321 5.1835 5.3998 5.7186 5.8694 6.0128 6.1367 6.1451 6.2047 6.2017 6.2463 6.2648 6.3242 6.3957 6.4891 6.4553</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.3199 0.1724 0.8350 0.0166 1.5330 1.6368 0.5006 2.1172 1.6800 2.6581 2.5480 0.2073 4.2477 14.6491 0.1421 3.8323 5.1877 2.4756 2.8809 11.9237 4.8095 5.8578 1.3744 0.2444 3.2335 39.8581 1.1112 2.0623 41.3873 22.7633 16.4202 50.7391 3.2037 33.7233 2.1393 10.0389 9.0149 1.4875 121.5394 9.2760 0.4233 0.0645 1.6821 4.5246 1.4636 16.4546 11.4401 8.8384 13.3975 32.4848 135.2939 2.3142 0.6773 0.5831 9.3834 5.3110 86.4898 40.4233 18.2029 14.5424 1.8311 15.2233 11.8884 6.9222 30.0498 12.2136 3.6486 1.0624 8.9891 14.6259 12.7991 11.2259 9.9249 11.1719 10.7466 19.9339 5.1175 109.1499 6.2054 0.7820 6.1881 3.5154 56.2181 44.6537 211.6263 49.1320 19.9219 12.5268 23.5466 18.4967 31.4954 18.6897 9.6366 0.4165 17.7904 16.5084 30.7137 28.5225 8.3926</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">-0.000002588 0.000000640 -0.000000128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">-0.000014581 -0.000014146 0.000018239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">0.000032136 0.000000706 -0.000052553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">0.000036172 0.000040854 0.000037093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">0.000009872 -0.000006648 -0.000021898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">0.000010695 -0.000021275 -0.000003793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.66" size="3">-0.000018948 0.000006930 -0.000019001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.67" size="3">-0.000007434 -0.000007416 -0.000004931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.68" size="3">0.000012305 -0.000003040 0.000009256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.69" size="3">-0.000006107 0.000002410 0.000010572</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.432692"
                        y3="-1.187705"
                        z3="0.555431"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.252119"
                        y3="0.05398"
                        z3="0.971772"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.635727"
                        y3="0.122569"
                        z3="0.335583"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.808632"
                        y3="-1.352855"
                        z3="1.054401"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.441074"
                        y3="-2.345677"
                        z3="0.666928"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.197216"
                        y3="-1.016333"
                        z3="-0.297362"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.378982"
                        y3="1.327456"
                        z3="0.328717"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.790151"
                        y3="-0.357293"
                        z3="0.435177"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.641865"
                        y3="1.432287"
                        z3="-0.298906"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.450111"
                        y3="-0.936992"
                        z3="-0.94772"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.160743"
                        y3="0.277495"
                        z3="-0.946879"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.662108"
                        y3="0.033133"
                        z3="-0.921267"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.870222"
                        y3="0.149156"
                        z3="1.198085"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.422747"
                        y3="2.735996"
                        z3="-0.291718"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.60292"
                        y3="0.910026"
                        z3="-1.504681"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.816726"
                        y3="1.022985"
                        z3="0.61463"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.685905"
                        y3="1.405603"
                        z3="-0.740066"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.354133"
                        y3="0.91643"
                        z3="0.640668"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.332867"
                        y3="0.124297"
                        z3="2.088408"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.130092"
                        y3="-2.38253"
                        z3="0.795989"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.869706"
                        y3="-1.270705"
                        z3="2.168778"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.10945"
                        y3="-3.267789"
                        z3="0.425056"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.922275"
                        y3="-2.438372"
                        z3="1.673418"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.948317"
                        y3="2.213147"
                        z3="0.815162"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.846329"
                        y3="-1.832445"
                        z3="-1.436601"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.133277"
                        y3="0.331828"
                        z3="-1.451342"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.812951"
                        y3="-0.351214"
                        z3="-1.497867"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.971811"
                        y3="-0.139177"
                        z3="2.252414"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.855469"
                        y3="3.544569"
                        z3="0.201196"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.660662"
                        y3="3.071264"
                        z3="-1.318877"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.384838"
                        y3="2.628164"
                        z3="0.244868"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.493114"
                        y3="1.206755"
                        z3="-2.554086"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.648483"
                        y3="1.407788"
                        z3="1.21575"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.41612"
                        y3="2.085409"
                        z3="-1.193576"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.1772999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H17NO/c1-13-7-8-16-15(9-13)11-17(12-18-16)10-14-5-3-2-4-6-14/h2-9H,10-12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,16,17,13,14,12,11,8,5,3,6,10,9,4,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3/rA:35ONCC3CCC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s1s4;s4;s5;s8;s7;s10s11;s9;s9;s10;s13;s14;s16s17;s3;s3;s5;s5;s6;s6;s8;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
